5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide

C26H35N3O3 — CID 157026054

IUPAC5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
SMILESCC(C)c1ccc([C@](O)(c2cncc(C(=O)NC3CCOCC3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)19-5-7-21(8-6-19)26(31,25(3)16-29(4)17-25)22-13-20(14-27-15-22)24(30)28-23-9-11-32-12-10-23/h5-8,13-15,18,23,31H,9-12,16-17H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyFXAQGDBBAPMPCL-SANMLTNESA-N
MW437.58 g/mol
LogP3.30
Rot. Bonds6

About 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide

5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide (PubChem CID 157026054) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
PubChem CID157026054
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
SMILESCC(C)c1ccc([C@](O)(c2cncc(C(=O)NC3CCOCC3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)19-5-7-21(8-6-19)26(31,25(3)16-29(4)17-25)22-13-20(14-27-15-22)24(30)28-23-9-11-32-12-10-23/h5-8,13-15,18,23,31H,9-12,16-17H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyFXAQGDBBAPMPCL-SANMLTNESA-N
XLogP3.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?
The IUPAC name of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide (CID 157026054) is 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide is CC(C)c1ccc([C@](O)(c2cncc(C(=O)NC3CCOCC3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?
The InChIKey is FXAQGDBBAPMPCL-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)19-5-7-21(8-6-19)26(31,25(3)16-29(4)17-25)22-13-20(14-27-15-22)24(30)28-23-9-11-32-12-10-23/h5-8,13-15,18,23,31H,9-12,16-17H2,1-4H3,(H,28,30)/t26-/m0/s1.
What are the key properties of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?
5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157026054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).